(1S,4S)-5-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 702259
• 分子式: C27H24N2O5
• 平均质量: 456.48986
• 单一同位素质量: 456.16852188
• SMILES: N1(C(=O)[C@H]2N(C(=O)Cc3cc4c(OCO4)cc3)C[C@@H]1C2)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)Cc1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C27H24N2O5/c1-32-23-10-8-19(18-5-3-2-4-6-18)13-21(23)29-20-14-22(27(29)31)28(15-20)26(30)12-17-7-9-24-25(11-17)34-16-33-24/h2-11,13,20,22H,12,14-16H2,1H3/t20-,22-/m0/s1
• InChIKey: UDXTWQILTINOCD-UNMCSNQZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-(1,3-benzodioxol-5-ylacetyl)-2-(4-methoxy-3-biphenylyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 15.118383
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1291757
• LogD (pH = 7.4): 3.1291757
• Log P: 3.1291757
• 摩尔折射率: 124.1682 cm^3
• 极化性: 49.67842 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.72
• LOG S: -4.41
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4